methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate

C26H29BrF4N2O6 — CID 155618406

About methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate

methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate (PubChem CID 155618406) has the molecular formula C26H29BrF4N2O6 and a molecular weight of 621.42 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate
• PubChem CID: 155618406
• Molecular Formula: C26H29BrF4N2O6
• Molecular Weight: 621.42 g/mol
• Exact Mass: 620.11
• IUPAC Name: methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate
• SMILES: COC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc(Br)c(C[C@H](C)NC(=O)OC(C)(C)C)c1F
• InChI: InChI=1S/C26H29BrF4N2O6/c1-15(32-24(36)39-25(2,3)4)11-17-18(27)12-19(38-14-16-9-7-6-8-10-16)22(21(17)28)33(13-20(34)37-5)23(35)26(29,30)31/h6-10,12,15H,11,13-14H2,1-5H3,(H,32,36)/t15-/m0/s1
• InChIKey: KSVRBAAAHDYKFY-HNNXBMFYSA-N
• XLogP: 5.69
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.42
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate?

The IUPAC name of methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate (CID 155618406) is methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate.

What is the SMILES notation for methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate?

The canonical SMILES for methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate is COC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc(Br)c(C[C@H](C)NC(=O)OC(C)(C)C)c1F.

What is the InChIKey of methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate?

The InChIKey is KSVRBAAAHDYKFY-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H29BrF4N2O6/c1-15(32-24(36)39-25(2,3)4)11-17-18(27)12-19(38-14-16-9-7-6-8-10-16)22(21(17)28)33(13-20(34)37-5)23(35)26(29,30)31/h6-10,12,15H,11,13-14H2,1-5H3,(H,32,36)/t15-/m0/s1.

What are the key properties of methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate?

methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate has a molecular weight of 621.42 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate is sourced from PubChem (CID 155618406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).